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Chlorine in PDB 4mas: High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol

Protein crystallography data

The structure of High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol, PDB code: 4mas was solved by S.Connelly, N.C.Bradbury, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.87 / 1.22
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 43.049, 85.020, 64.893, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 17.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol (pdb code 4mas). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol, PDB code: 4mas:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4mas

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Chlorine binding site 1 out of 8 in the High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:19.0
occ:0.50
 CL1 A:PCQ201 0.0 19.0 0.5
C3 A:PCQ201 1.7 14.5 0.5
C2 A:PCQ201 2.7 13.3 0.5
C4 A:PCQ201 2.7 14.3 0.5
O1 A:PCQ201 3.0 18.3 0.5
O A:HOH388 3.3 39.0 1.0
C5 A:PCQ201 4.0 14.5 0.5
C1 A:PCQ201 4.0 11.8 0.5
CB A:ALA108 4.0 11.8 1.0
CG2 A:THR106 4.1 14.3 1.0
CD A:LYS15 4.2 14.6 1.0
C6 A:PCQ201 4.5 13.2 0.5
O A:HOH322 4.6 25.8 1.0
CG2 A:VAL121 4.7 17.8 1.0
CB A:LYS15 4.9 11.2 1.0
NZ A:LYS15 5.0 18.3 1.0

Chlorine binding site 2 out of 8 in 4mas

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Chlorine binding site 2 out of 8 in the High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:18.9
occ:0.50
 CL2 A:PCQ201 0.0 18.9 0.5
C5 A:PCQ201 1.7 14.5 0.5
C6 A:PCQ201 2.7 13.2 0.5
C4 A:PCQ201 2.7 14.3 0.5
O1 A:PCQ201 3.0 18.3 0.5
NZ A:LYS15 3.6 18.3 1.0
O A:HOH326 3.7 21.2 1.0
C3 A:PCQ201 4.0 14.5 0.5
C1 A:PCQ201 4.0 11.8 0.5
CD1 A:LEU17 4.1 14.5 1.0
CE A:LYS15 4.3 16.5 1.0
C2 A:PCQ201 4.5 13.3 0.5

Chlorine binding site 3 out of 8 in 4mas

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Chlorine binding site 3 out of 8 in the High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:16.0
occ:0.50
 CL3 A:PCQ201 0.0 16.0 0.5
C3' A:PCQ201 1.7 12.2 0.5
C2' A:PCQ201 2.6 11.8 0.5
C4' A:PCQ201 2.7 12.1 0.5
O1' A:PCQ201 3.0 14.0 0.5
OG A:SER117 3.1 11.7 0.3
OG A:SER117 3.3 17.0 0.3
O A:SER117 3.3 12.1 0.3
O A:SER117 3.3 11.7 0.4
O A:SER117 3.3 11.9 0.3
C A:SER117 3.5 10.9 0.3
C A:SER117 3.5 10.9 0.3
C A:SER117 3.5 10.3 0.4
N A:THR118 3.7 10.4 1.0
CA A:THR118 3.7 10.2 1.0
CB A:SER117 3.7 12.9 0.3
CB A:SER117 3.7 13.4 0.4
CB A:SER117 3.8 14.7 0.3
C A:THR118 3.9 10.6 1.0
N A:THR119 3.9 10.3 1.0
N A:LEU110 3.9 9.2 1.0
C1' A:PCQ201 4.0 11.6 0.5
C5' A:PCQ201 4.0 12.2 0.5
O A:ALA108 4.0 10.6 1.0
CB A:LEU110 4.0 10.8 1.0
CG2 A:THR119 4.1 12.3 1.0
CA A:SER117 4.2 12.1 0.3
CA A:SER117 4.2 11.1 0.4
CA A:SER117 4.3 12.0 0.3
CA A:ALA109 4.3 8.8 1.0
C A:ALA108 4.3 9.2 1.0
C A:ALA109 4.3 9.2 1.0
CB A:THR119 4.4 10.9 1.0
C6' A:PCQ201 4.5 11.7 0.5
N A:ALA109 4.5 9.1 1.0
O A:THR118 4.6 12.2 1.0
CA A:LEU110 4.7 9.3 1.0
CB A:ALA108 4.7 11.8 1.0
CA A:THR119 4.8 10.1 1.0

Chlorine binding site 4 out of 8 in 4mas

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Chlorine binding site 4 out of 8 in the High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:16.1
occ:0.50
 CL4 A:PCQ201 0.0 16.1 0.5
C5' A:PCQ201 1.7 12.2 0.5
C6' A:PCQ201 2.6 11.7 0.5
C4' A:PCQ201 2.7 12.1 0.5
O1' A:PCQ201 3.0 14.0 0.5
C1' A:PCQ201 4.0 11.6 0.5
C3' A:PCQ201 4.0 12.2 0.5
CD2 A:LEU110 4.2 14.3 1.0
C2' A:PCQ201 4.5 11.8 0.5

Chlorine binding site 5 out of 8 in 4mas

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Chlorine binding site 5 out of 8 in the High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:23.0
occ:0.50
 CL1 B:PCQ201 0.0 23.0 0.5
C3 B:PCQ201 1.7 17.9 0.5
C4 B:PCQ201 2.7 19.1 0.5
C2 B:PCQ201 2.7 15.8 0.5
O1 B:PCQ201 3.0 23.5 0.5
O B:HOH321 3.6 28.8 1.0
NZ B:LYS15 3.8 21.3 1.0
C5 B:PCQ201 4.0 17.6 0.5
C1 B:PCQ201 4.0 14.5 0.5
CD1 B:LEU17 4.2 17.9 1.0
CE B:LYS15 4.3 20.7 1.0
C6 B:PCQ201 4.5 15.4 0.5

Chlorine binding site 6 out of 8 in 4mas

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Chlorine binding site 6 out of 8 in the High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:23.2
occ:0.50
 CL2 B:PCQ201 0.0 23.2 0.5
C5 B:PCQ201 1.7 17.6 0.5
C4 B:PCQ201 2.7 19.1 0.5
C6 B:PCQ201 2.7 15.4 0.5
O1 B:PCQ201 3.0 23.5 0.5
O B:HOH382 3.3 36.4 1.0
C3 B:PCQ201 4.0 17.9 0.5
C1 B:PCQ201 4.0 14.5 0.5
CB B:ALA108 4.0 15.3 1.0
CG2 B:THR106 4.1 19.0 1.0
CD B:LYS15 4.2 18.1 1.0
CG2 B:VAL121 4.3 19.8 1.0
O B:HOH325 4.4 32.8 1.0
C2 B:PCQ201 4.5 15.8 0.5
NZ B:LYS15 4.9 21.3 1.0
CB B:LYS15 5.0 15.6 1.0
CB B:THR106 5.0 17.4 1.0

Chlorine binding site 7 out of 8 in 4mas

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Chlorine binding site 7 out of 8 in the High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:17.9
occ:0.50
 CL3 B:PCQ201 0.0 17.9 0.5
C3' B:PCQ201 1.7 13.1 0.5
C2' B:PCQ201 2.7 14.1 0.5
C4' B:PCQ201 2.7 12.5 0.5
O1' B:PCQ201 3.0 14.5 0.5
C1' B:PCQ201 4.0 13.2 0.5
C5' B:PCQ201 4.0 13.1 0.5
CD2 B:LEU110 4.1 14.1 1.0
C6' B:PCQ201 4.5 14.0 0.5

Chlorine binding site 8 out of 8 in 4mas

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Chlorine binding site 8 out of 8 in the High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:17.6
occ:0.50
 CL4 B:PCQ201 0.0 17.6 0.5
C5' B:PCQ201 1.7 13.1 0.5
C6' B:PCQ201 2.7 14.0 0.5
C4' B:PCQ201 2.7 12.5 0.5
O1' B:PCQ201 3.0 14.5 0.5
OG B:SER117 3.0 15.1 0.5
O B:SER117 3.3 13.1 1.0
OG B:SER117 3.3 9.7 0.1
C B:SER117 3.4 11.6 1.0
CB B:SER117 3.6 14.3 0.5
CA B:THR118 3.7 11.5 1.0
N B:THR118 3.7 11.5 1.0
CB B:SER117 3.8 12.5 0.4
N B:THR119 3.8 11.9 1.0
C B:THR118 3.8 11.4 1.0
CB B:SER117 3.9 11.4 0.1
N B:LEU110 4.0 11.4 1.0
C1' B:PCQ201 4.0 13.2 0.5
O B:ALA108 4.0 12.3 1.0
C3' B:PCQ201 4.0 13.1 0.5
CB B:LEU110 4.0 11.7 1.0
CG2 B:THR119 4.1 15.2 1.0
CA B:SER117 4.2 12.0 0.5
CA B:SER117 4.3 11.4 0.4
CA B:SER117 4.3 11.3 0.1
CB B:THR119 4.4 14.0 1.0
CA B:ALA109 4.4 12.6 1.0
C B:ALA108 4.4 12.2 1.0
C B:ALA109 4.4 12.2 1.0
C2' B:PCQ201 4.5 14.1 0.5
O B:THR118 4.5 12.9 1.0
N B:ALA109 4.6 12.3 1.0
CA B:LEU110 4.6 10.9 1.0
CA B:THR119 4.7 12.4 1.0
CB B:ALA108 4.8 15.3 1.0

Reference:

S.Connelly, N.C.Bradbury, I.A.Wilson. High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-Tetrachloro-[1,1'-Biphenyl]-4,4'Diol To Be Published.
Page generated: Sat Dec 12 10:55:04 2020

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